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Updated: May 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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通过使用机器学习的原子间潜力与主动学习加速对吸附物分子位置的全球搜索

Olga Klimanova1, Nikita Rybin1,2, Alexander Shapeev1,2

  • 1Skolkovo Institute of Science and Technology, Moscow, Russian Federation. alexander@shapeev.com.

Physical chemistry chemical physics : PCCP
|April 15, 2025
PubMed
概括

这项研究引入了一种机器学习算法,以加快在表面上发现分子吸附点的速度. 该方法准确地预测了表面吸附物质的几何形状,并与各种催化系统的文献结果相匹配.

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Ligand Binding Sites02:40

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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
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